1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene

C12H16BrNO4 — CID 43311784

IUPAC1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCC(C)C
InChIInChI=1S/C12H16BrNO4/c1-8(2)7-18-12-5-10(14(15)16)9(6-13)4-11(12)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyWTDFRYRRYCMVGM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.53
Rot. Bonds6

About 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene

1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene (PubChem CID 43311784) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
PubChem CID43311784
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCC(C)C
InChIInChI=1S/C12H16BrNO4/c1-8(2)7-18-12-5-10(14(15)16)9(6-13)4-11(12)17-3/h4-5,8H,6-7H2,1-3H3
InChIKeyWTDFRYRRYCMVGM-UHFFFAOYSA-N
XLogP3.53
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene (CID 43311784) is 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene is COc1cc(CBr)c([N+](=O)[O-])cc1OCC(C)C.
What is the InChIKey of 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene?
The InChIKey is WTDFRYRRYCMVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-8(2)7-18-12-5-10(14(15)16)9(6-13)4-11(12)17-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene?
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene has a molecular weight of 318.17 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene is sourced from PubChem (CID 43311784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).